diff --git a/examples/PACKAGES/neighbor-swap/in.KMC_pulse_center b/examples/PACKAGES/neighbor-swap/in.KMC_pulse_center index 5f8061f7e0..29993fab29 100644 --- a/examples/PACKAGES/neighbor-swap/in.KMC_pulse_center +++ b/examples/PACKAGES/neighbor-swap/in.KMC_pulse_center @@ -3,16 +3,16 @@ # Created by Jacob Tavenner, Baylor University # Initiation ------------------------------------- -units metal -dimension 3 -boundary p p p -atom_style atomic +units metal +dimension 3 +boundary p p p +atom_style atomic # Atom Definition -------------------------------- -lattice fcc 3.762 -region whole block 0 1 0 1 0 1 -create_box 2 whole -create_atoms 1 region whole +lattice fcc 3.762 +region whole block 0 1 0 1 0 1 +create_box 2 whole +create_atoms 1 region whole replicate 6 16 6 @@ -20,27 +20,27 @@ region puck block INF INF 7 9 INF INF set region puck type 2 # Force Fields ----------------------------------- -pair_style meam -pair_coeff * * library_2nn.meam Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam Ni Cr +pair_style meam +pair_coeff * * library_2nn.meam Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam Ni Cr # Settings --------------------------------------- -timestep 0.002 -thermo 100 +timestep 0.002 +thermo 100 # Computations ----------------------------------- -compute voroN all voronoi/atom neighbors yes +compute voroN all voronoi/atom neighbors yes -run 0 -thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe +run 0 +thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe # Execution -------------------------------------- velocity all create 2400 908124 loop geom fix temp all npt temp 1000 1000 1000 aniso 0 0 1 fix mc all neighbor/swap 50 12 1340723 1000 3 voroN diff 2 -thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe f_mc[*] -#dump dump2 all custom 5000 dump.edge-3_Ni-Cr.* id type x y z c_eng c_csym +thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe f_mc[*] +#dump dump2 all custom 5000 dump.edge-3_Ni-Cr.* id type x y z c_eng c_csym run 1000 -#write_data pulse_center.data +#write_data pulse_center.data diff --git a/examples/PACKAGES/neighbor-swap/in.KMC_pulse_edge b/examples/PACKAGES/neighbor-swap/in.KMC_pulse_edge index 21599bc858..5bf51d2ed1 100644 --- a/examples/PACKAGES/neighbor-swap/in.KMC_pulse_edge +++ b/examples/PACKAGES/neighbor-swap/in.KMC_pulse_edge @@ -3,17 +3,17 @@ # Created by Jacob Tavenner, Baylor University # Initiation ------------------------------------- -units metal -dimension 3 -boundary p p p -atom_style atomic +units metal +dimension 3 +boundary p p p +atom_style atomic # Atom Definition -------------------------------- -lattice fcc 3.762 -region whole block 0 1 0 1 0 1 -create_box 2 whole -create_atoms 1 region whole +lattice fcc 3.762 +region whole block 0 1 0 1 0 1 +create_box 2 whole +create_atoms 1 region whole replicate 6 16 6 @@ -21,27 +21,27 @@ region puck block INF INF INF 2 INF INF set region puck type 2 # Force Fields ----------------------------------- -pair_style meam -pair_coeff * * library_2nn.meam Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam Ni Cr +pair_style meam +pair_coeff * * library_2nn.meam Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam Ni Cr # Settings --------------------------------------- -timestep 0.002 -thermo 100 +timestep 0.002 +thermo 100 # Computations ----------------------------------- -compute voroN all voronoi/atom neighbors yes +compute voroN all voronoi/atom neighbors yes -run 0 -thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe +run 0 +thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe # Execution -------------------------------------- velocity all create 2400 908124 loop geom fix temp all npt temp 1000 1000 1000 aniso 0 0 1 fix mc all neighbor/swap 50 12 1340723 1000 3 voroN diff 2 -thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe f_mc[*] -#dump dump2 all custom 5000 dump.edge-3_Ni-Cr.* id type x y z c_eng c_csym +thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe f_mc[*] +#dump dump2 all custom 5000 dump.edge-3_Ni-Cr.* id type x y z c_eng c_csym run 1000 -#write_data pulse_end.data +#write_data pulse_end.data